2-(chloromethylidene)-4-oxopentanoic acid

C6H7ClO3 — CID 57290816

IUPAC2-(chloromethylidene)-4-oxopentanoic acid
SMILESCC(=O)CC(=CCl)C(=O)O
InChIInChI=1S/C6H7ClO3/c1-4(8)2-5(3-7)6(9)10/h3H,2H2,1H3,(H,9,10)
InChIKeyDVSDVSPFWRRJEK-UHFFFAOYSA-N
MW162.57 g/mol
LogP1.17
Rot. Bonds3

About 2-(chloromethylidene)-4-oxopentanoic acid

2-(chloromethylidene)-4-oxopentanoic acid (PubChem CID 57290816) has the molecular formula C6H7ClO3 and a molecular weight of 162.57 g/mol. Its IUPAC name is 2-(chloromethylidene)-4-oxopentanoic acid.

Molecular Properties

Compound Name2-(chloromethylidene)-4-oxopentanoic acid
PubChem CID57290816
Molecular FormulaC6H7ClO3
Molecular Weight162.57 g/mol
Exact Mass162.01
IUPAC Name2-(chloromethylidene)-4-oxopentanoic acid
SMILESCC(=O)CC(=CCl)C(=O)O
InChIInChI=1S/C6H7ClO3/c1-4(8)2-5(3-7)6(9)10/h3H,2H2,1H3,(H,9,10)
InChIKeyDVSDVSPFWRRJEK-UHFFFAOYSA-N
XLogP1.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.57
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(chloromethylidene)-4-hydroxypentanoic acid
CID 140577879
Lithium pentane-2,4-dione
CID 86735745
ethenol;3-oxobutanoic acid
CID 87303365
undecane-2,4,6,8,10-pentone
CID 174158301
3-oxobutanoic acid
CID 96
titanium;2,4,6-trioxoheptanoic acid
CID 174769229
2,4-dioxopentanoic acid;iridium
CID 87676479
2,4-dioxopentanoic acid;rhodium
CID 87833287
2,4-dioxopentanoic acid;gadolinium
CID 87456221
2,4-dioxopentanoic acid;palladium
CID 87130936
molybdenum(4+);tetrakis(pentane-2,4-dione)
CID 11705952
CID 87073525
CID 87073525

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethylidene)-4-oxopentanoic acid?
The IUPAC name of 2-(chloromethylidene)-4-oxopentanoic acid (CID 57290816) is 2-(chloromethylidene)-4-oxopentanoic acid.
What is the SMILES notation for 2-(chloromethylidene)-4-oxopentanoic acid?
The canonical SMILES for 2-(chloromethylidene)-4-oxopentanoic acid is CC(=O)CC(=CCl)C(=O)O.
What is the InChIKey of 2-(chloromethylidene)-4-oxopentanoic acid?
The InChIKey is DVSDVSPFWRRJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClO3/c1-4(8)2-5(3-7)6(9)10/h3H,2H2,1H3,(H,9,10).
What are the key properties of 2-(chloromethylidene)-4-oxopentanoic acid?
2-(chloromethylidene)-4-oxopentanoic acid has a molecular weight of 162.57 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethylidene)-4-oxopentanoic acid is sourced from PubChem (CID 57290816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).